6VCF

Crystal structure of Nitrosotalea devanaterra carotenoid cleavage dioxygenase, iron form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979354
Spacegroup name	P 61
Unit cell lengths	107.267, 107.267, 491.109
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.149 - 2.687
Rwork	0.252
R-free	0.27140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kvc
RMSD bond length	0.002
RMSD bond angle	1.198
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.850
High resolution limit [Å]	2.680	2.680
Rmerge	0.185	1.954
Number of reflections	88233	13897
<I/σ(I)>	11.77	0.97
Completeness [%]	99.5	97.5
Redundancy	10.5	10.1
CC(1/2)	0.999	0.373

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	22% Sokalan PA 25 CL 0.1 M MES-NaOH pH 6 0.1 M NaCl 22% Xylitol